2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 390485
• 分子式: C14H21FN2OS
• 平均质量: 284.3927432
• 单一同位素质量: 284.13586252
• SMILES: c1(C(C(=O)NCCSCC)N(C)C)cc(F)ccc1
• Canonical SMILES: CCSCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C14H21FN2OS/c1-4-19-9-8-16-14(18)13(17(2)3)11-6-5-7-12(15)10-11/h5-7,10,13H,4,8-9H2,1-3H3,(H,16,18)
• InChIKey: WYFKRILCDNTGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(ethylthio)ethyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.805224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7907581
• LogD (pH = 7.4): 2.0888312
• Log P: 2.2094166
• 摩尔折射率: 79.2896 cm^3
• 极化性: 30.506618 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.18
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7